2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-methoxyethyl)acetamide

C18H26N2O6S — CID 54641393

IUPAC2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)C[C@H]1C=C[C@@H](NS(=O)(=O)c2ccc(C)cc2)[C@H](CO)O1
InChIInChI=1S/C18H26N2O6S/c1-13-3-6-15(7-4-13)27(23,24)20-16-8-5-14(26-17(16)12-21)11-18(22)19-9-10-25-2/h3-8,14,16-17,20-21H,9-12H2,1-2H3,(H,19,22)/t14-,16-,17+/m1/s1
InChIKeyLSZBVVJSMSSYDQ-OIISXLGYSA-N
MW398.48 g/mol
LogP0.11
Rot. Bonds9

About 2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-methoxyethyl)acetamide

2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 54641393) has the molecular formula C18H26N2O6S and a molecular weight of 398.48 g/mol. Its IUPAC name is 2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-methoxyethyl)acetamide
PubChem CID54641393
Molecular FormulaC18H26N2O6S
Molecular Weight398.48 g/mol
Exact Mass398.15
IUPAC Name2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)C[C@H]1C=C[C@@H](NS(=O)(=O)c2ccc(C)cc2)[C@H](CO)O1
InChIInChI=1S/C18H26N2O6S/c1-13-3-6-15(7-4-13)27(23,24)20-16-8-5-14(26-17(16)12-21)11-18(22)19-9-10-25-2/h3-8,14,16-17,20-21H,9-12H2,1-2H3,(H,19,22)/t14-,16-,17+/m1/s1
InChIKeyLSZBVVJSMSSYDQ-OIISXLGYSA-N
XLogP0.11
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[3-(dimethylamino)propyl]-2-[(2R,3R,6R)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide
CID 54643673
N-[3-(dimethylamino)propyl]-2-[(2R,3S,6S)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide
CID 54643667
N-[(3,4-dichlorophenyl)methyl]-2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide
CID 54643213
N-ethyl-2-[(2R,3S,6R)-3-[(4-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide
CID 54641241
2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetic acid
CID 54642564
N-[3-(dimethylamino)propyl]-2-[(2S,3S,6R)-3-[(4-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide
CID 54642877
N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-4-methylbenzenesulfonamide
CID 54643222
N-[(2R,3S,6R)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-4-methylbenzenesulfonamide
CID 54639185
2-[(2S,3S,6S)-3-(benzenesulfonamido)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide
CID 54638643
N-cyclobutyl-2-[(2R,3S,6R)-3-[(4-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide
CID 54645427
N-cyclobutyl-2-[(2S,3R,6S)-3-[(4-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide
CID 54645426
N-[(4-chlorophenyl)methyl]-2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[(3-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide
CID 54643731

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-methoxyethyl)acetamide (CID 54641393) is 2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-methoxyethyl)acetamide is COCCNC(=O)C[C@H]1C=C[C@@H](NS(=O)(=O)c2ccc(C)cc2)[C@H](CO)O1.
What is the InChIKey of 2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-methoxyethyl)acetamide?
The InChIKey is LSZBVVJSMSSYDQ-OIISXLGYSA-N. The full InChI is InChI=1S/C18H26N2O6S/c1-13-3-6-15(7-4-13)27(23,24)20-16-8-5-14(26-17(16)12-21)11-18(22)19-9-10-25-2/h3-8,14,16-17,20-21H,9-12H2,1-2H3,(H,19,22)/t14-,16-,17+/m1/s1.
What are the key properties of 2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-methoxyethyl)acetamide?
2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 398.48 g/mol, XLogP of 0.11, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 54641393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).